Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayers

Abstract

From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH₃ and H₂S) adsorbed on the Ni-MoSSe monolayer and CO catalytic oxidation on the Fe-MoSSe monolayer are systematically investigated. An increasing order (Fe-MoSSe < Co-MoSSe < Ni-MoSSe) is found for the stability and band gap of the TM atom adsorbed Janus MoSSe monolayer. These toxic gas molecules are found to be weakly physisorbed and strongly chemisorbed on the pristine and Ni-MoSSe monolayers, respectively. The electronic structure and gas molecular adsorption properties of the Janus MoSSe monolayer can be modulated by adsorbing different TM atoms and gas molecules. Particularly, the CO catalytic oxidation can be realized on the Fe-MoSSe monolayer in light of the more preferable Eley–Rideal (ER) mechanism with the two-step route (CO + O₂ → OOCO → CO₂ + O_ads, CO + O_ads → CO₂) with highly exothermic processes in each step. The adsorption of TM atoms which may greatly enhance gas sensing performance and catalytic performance of CO oxidation based on the Janus MoSSe monolayer is further discussed.